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	hartrees
Energy at 0K	-1028.978598
Energy at 298.15K	-1028.979882
HF Energy	-1028.635389
Nuclear repulsion energy	233.608043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3317	51.29
2	A'	3274	3082	0.78
3	A'	2299	2164	30.86
4	A'	1341	1262	21.99
5	A'	1030	969	63.60
6	A'	785	739	35.98
7	A'	683	643	41.13
8	A'	458	431	5.21
9	A'	265	250	0.36
10	A'	228	214	4.48
11	A"	1229	1157	29.92
12	A"	767	722	25.17
13	A"	754	710	179.77
14	A"	480	452	0.16
15	A"	157	148	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.665	2.019	0.000
C2	-0.750	1.238	0.000
C3	0.391	0.354	0.000
Cl4	0.391	-0.742	1.529
Cl5	0.391	-0.742	-1.529
H6	-2.489	2.689	0.000
H7	1.341	0.870	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2029	2.6448	3.7661	3.7661	1.0621	3.2181
C2	1.2029		1.4426	2.7491	2.7491	2.2649	2.1232
C3	2.6448	1.4426		1.8814	1.8814	3.7069	1.0816
Cl4	3.7661	2.7491	1.8814		3.0578	4.7328	2.4167
Cl5	3.7661	2.7491	1.8814	3.0578		4.7328	2.4167
H6	1.0621	2.2649	3.7069	4.7328	4.7328		4.2399
H7	3.2181	2.1232	1.0816	2.4167	2.4167	4.2399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.289	C2	C1	H6	178.664
C2	C3	Cl4	110.906	C2	C3	Cl5	110.906
C2	C3	H7	113.752	Cl4	C3	Cl5	108.714
Cl4	C3	H7	106.138	Cl5	C3	H7	106.138

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)

using model chemistry: CISD/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHCl2CCH (3,3-dichloropropyne)

using model chemistry: CISD/3-21G

States and conformations

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)